2-fluoro-4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline

C13H16FN3O3 — CID 102926835

IUPAC2-fluoro-4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESCOCCOCCc1noc(-c2ccc(N)c(F)c2)n1
InChIInChI=1S/C13H16FN3O3/c1-18-6-7-19-5-4-12-16-13(20-17-12)9-2-3-11(15)10(14)8-9/h2-3,8H,4-7,15H2,1H3
InChIKeyAADXOIYJYKBXNC-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.66
Rot. Bonds7

About 2-fluoro-4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline

2-fluoro-4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 102926835) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is 2-fluoro-4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
PubChem CID102926835
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name2-fluoro-4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESCOCCOCCc1noc(-c2ccc(N)c(F)c2)n1
InChIInChI=1S/C13H16FN3O3/c1-18-6-7-19-5-4-12-16-13(20-17-12)9-2-3-11(15)10(14)8-9/h2-3,8H,4-7,15H2,1H3
InChIKeyAADXOIYJYKBXNC-UHFFFAOYSA-N
XLogP1.66
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63188189
4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 61412594
5-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 102926540
2-[3-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 102926840
2-chloro-4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136780931
5-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107707049
2-chloro-4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65094389
4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-fluoroaniline
CID 63188232
4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 63187882
2-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61336064
2-chloro-5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65094898
2-fluoro-4-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79613731

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-fluoro-4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline (CID 102926835) is 2-fluoro-4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-fluoro-4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-fluoro-4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline is COCCOCCc1noc(-c2ccc(N)c(F)c2)n1.
What is the InChIKey of 2-fluoro-4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is AADXOIYJYKBXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-18-6-7-19-5-4-12-16-13(20-17-12)9-2-3-11(15)10(14)8-9/h2-3,8H,4-7,15H2,1H3.
What are the key properties of 2-fluoro-4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline?
2-fluoro-4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 281.29 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 102926835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).